1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

C22H27N3O2S — CID 5186610

IUPAC1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCc1ccc(C([O-])=C(C(=S)NCCN2CCOCC2)[n+]2ccccc2)cc1
InChIInChI=1S/C22H27N3O2S/c1-2-18-6-8-19(9-7-18)21(26)20(25-11-4-3-5-12-25)22(28)23-10-13-24-14-16-27-17-15-24/h3-9,11-12H,2,10,13-17H2,1H3,(H-,23,26,28)
InChIKeyMTCQSYBXBSOPQW-UHFFFAOYSA-N
MW397.54 g/mol
LogP1.47
Rot. Bonds7

About 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate

1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (PubChem CID 5186610) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
PubChem CID5186610
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
SMILESCCc1ccc(C([O-])=C(C(=S)NCCN2CCOCC2)[n+]2ccccc2)cc1
InChIInChI=1S/C22H27N3O2S/c1-2-18-6-8-19(9-7-18)21(26)20(25-11-4-3-5-12-25)22(28)23-10-13-24-14-16-27-17-15-24/h3-9,11-12H,2,10,13-17H2,1H3,(H-,23,26,28)
InChIKeyMTCQSYBXBSOPQW-UHFFFAOYSA-N
XLogP1.47
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate (CID 5186610) is 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is CCc1ccc(C([O-])=C(C(=S)NCCN2CCOCC2)[n+]2ccccc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is MTCQSYBXBSOPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-2-18-6-8-19(9-7-18)21(26)20(25-11-4-3-5-12-25)22(28)23-10-13-24-14-16-27-17-15-24/h3-9,11-12H,2,10,13-17H2,1H3,(H-,23,26,28).
What are the key properties of 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate?
1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 397.54 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(2-morpholin-4-ylethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 5186610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).